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Molecule
Saxagliptin Hydrate
CAS: 945667-22-1 · C18H27N3O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 945667-22-1
- Molecular Formula
- C18H27N3O3
- Molecular Mass
- 333.43 g/mol
Identifiers
CAS Registry Number
945667-22-1
SMILES
N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C12CC3CC(CC(O)(C3)C1)C2.O
InChI Key
AFNTWHMDBNQQPX-NHKADLRUSA-N
InChI
InChI=1S/C18H25N3O2.H2O/c19-8-13-2-12-3-14(12)21(13)16(22)15(20)17-4-10-1-11(5-17)7-18(23,6-10)9-17;/h10-15,23H,1-7,9,20H2;1H2/t10?,11?,12-,13+,14+,15-,17?,18?;/m1./s1
Names and Synonyms
- Saxagliptin Hydrate Common Name
- 2-Azabicyclo[3.1.0]hexane-3-carbonitrile, 2-[(2S)-2-amino-2-(3-hydroxytricyclo[3.3.1.13,7]dec-1-yl)acetyl]-, hydrate (1:1), (1S,3S,5S)- Synonym
- Saxagliptin hydrate Synonym
- Saxagliptin monohydrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 333.43 g/mol | CAS Common Chemistry |
| 333.43200000000013 g/mol | RDKit | |
| 333.432 g/mol | RDKit | |
| Canonical SMILES | N#CC1N(C(=O)C(N)C23CC4CC(CC(O)(C4)C2)C3)C5CC5C1.O | CAS Common Chemistry |
| InChI | InChI=1S/C18H25N3O2.H2O/c19-8-13-2-12-3-14(12)21(13)16(22)15(20)17-4-10-1-11(5-17)7-18(23,6-10)9-17;/h10-15,23H,1-7,9,20H2;1H2/t10?,11?,12-,13+,14+,15-,17?,18?;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=AFNTWHMDBNQQPX-NHKADLRUSA-N | CAS Common Chemistry |
| Name | Saxagliptin hydrate | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 121.85000000000001 Ų | RDKit |
| 121.85 Ų | RDKit | |
| LogP | 0.33327999999999897 | RDKit |
| 0.3333 | RDKit | |
| Molar Refractivity | 86.41300000000003 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8889 | RDKit |
| 0.89 | chempirical lib | |
| Exact Mass | 333.20524172399996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 333.43 g/mol. Edit any field — others recompute live.
